5-fluoro-3-methyl-2-{[4-(2-phenoxyethyl)piperazin-1-yl]methyl}-1H-indole

• ChemBase编号: 633353
• 分子式: C22H26FN3O
• 平均质量: 367.4597432
• 单一同位素质量: 367.20599069
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C22H26FN3O/c1-17-20-15-18(23)7-8-21(20)24-22(17)16-26-11-9-25(10-12-26)13-14-27-19-5-3-2-4-6-19/h2-8,15,24H,9-14,16H2,1H3
• InChIKey: ZBEIESHTYQEFGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-3-methyl-2-{[4-(2-phenoxyethyl)piperazin-1-yl]methyl}-1H-indole
• IUPAC传统名: 5-fluoro-3-methyl-2-{[4-(2-phenoxyethyl)piperazin-1-yl]methyl}-1H-indole
• 别名: 5-fluoro-3-methyl-2-{[4-(2-phenoxyethyl)piperazin-1-yl]methyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 16.810812
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6329738
• LogD (pH = 7.4): 3.3951104
• Log P: 4.080698
• 摩尔折射率: 107.4246 cm^3
• 极化性: 42.44878 Å^3
• 极化表面积: 31.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -3.65
• 极化表面积: 31.5 Å^2
• 可自由旋转的化学键: 6